2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide

C18H10ClF3N6O2 — CID 24936980

IUPAC2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2cncc(Cl)c2)nc2c1[nH]c(=O)n2-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H10ClF3N6O2/c19-9-5-8(6-24-7-9)15-25-12(14(23)29)13-16(27-15)28(17(30)26-13)11-4-2-1-3-10(11)18(20,21)22/h1-7H,(H2,23,29)(H,26,30)
InChIKeyOYKNWIDIIHMSKR-UHFFFAOYSA-N
MW434.77 g/mol
LogP2.94
Rot. Bonds3

About 2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide

2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide (PubChem CID 24936980) has the molecular formula C18H10ClF3N6O2 and a molecular weight of 434.77 g/mol. Its IUPAC name is 2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide
PubChem CID24936980
Molecular FormulaC18H10ClF3N6O2
Molecular Weight434.77 g/mol
Exact Mass434.05
IUPAC Name2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2cncc(Cl)c2)nc2c1[nH]c(=O)n2-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H10ClF3N6O2/c19-9-5-8(6-24-7-9)15-25-12(14(23)29)13-16(27-15)28(17(30)26-13)11-4-2-1-3-10(11)18(20,21)22/h1-7H,(H2,23,29)(H,26,30)
InChIKeyOYKNWIDIIHMSKR-UHFFFAOYSA-N
XLogP2.94
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.77
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide?
The IUPAC name of 2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide (CID 24936980) is 2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide?
The canonical SMILES for 2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide is NC(=O)c1nc(-c2cncc(Cl)c2)nc2c1[nH]c(=O)n2-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide?
The InChIKey is OYKNWIDIIHMSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3N6O2/c19-9-5-8(6-24-7-9)15-25-12(14(23)29)13-16(27-15)28(17(30)26-13)11-4-2-1-3-10(11)18(20,21)22/h1-7H,(H2,23,29)(H,26,30).
What are the key properties of 2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide?
2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide has a molecular weight of 434.77 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-pyridinyl)-8-oxo-9-[2-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide is sourced from PubChem (CID 24936980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).